[(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol

C35H39BrN2O5S — CID 101121301

IUPAC[(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
SMILESCOc1ccc(CS[C@@H]2C/C(=N/OCc3ccccc3)C[C@H]3Oc4c(Br)c(OCC5CC5)cc5c4[C@@]32C[C@@H](CO)NC5)cc1
InChIInChI=1S/C35H39BrN2O5S/c1-40-28-11-9-24(10-12-28)21-44-31-15-26(38-42-20-22-5-3-2-4-6-22)14-30-35(31)16-27(18-39)37-17-25-13-29(41-19-23-7-8-23)33(36)34(43-30)32(25)35/h2-6,9-13,23,27,30-31,37,39H,7-8,14-21H2,1H3/b38-26+/t27-,30+,31+,35-/m0/s1
InChIKeyWOAYDXMBHOUEQZ-HEQTVNMJSA-N
MW679.68 g/mol
LogP6.77
Rot. Bonds11

About [(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol

[(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol (PubChem CID 101121301) has the molecular formula C35H39BrN2O5S and a molecular weight of 679.68 g/mol. Its IUPAC name is [(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol.

Molecular Properties

Compound Name[(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
PubChem CID101121301
Molecular FormulaC35H39BrN2O5S
Molecular Weight679.68 g/mol
Exact Mass678.18
IUPAC Name[(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
SMILESCOc1ccc(CS[C@@H]2C/C(=N/OCc3ccccc3)C[C@H]3Oc4c(Br)c(OCC5CC5)cc5c4[C@@]32C[C@@H](CO)NC5)cc1
InChIInChI=1S/C35H39BrN2O5S/c1-40-28-11-9-24(10-12-28)21-44-31-15-26(38-42-20-22-5-3-2-4-6-22)14-30-35(31)16-27(18-39)37-17-25-13-29(41-19-23-7-8-23)33(36)34(43-30)32(25)35/h2-6,9-13,23,27,30-31,37,39H,7-8,14-21H2,1H3/b38-26+/t27-,30+,31+,35-/m0/s1
InChIKeyWOAYDXMBHOUEQZ-HEQTVNMJSA-N
XLogP6.77
TPSA81.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.68
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol with MolForge

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Related Compounds

[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
CID 91208690
[(3S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 130682443
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638
6,7-dimethoxy-3-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 20566245
N-[[4-[(4-methoxyphenoxy)methyl]cyclohexyl]methyl]-4-phenylmethoxybenzamide
CID 58923644
2-bromo-1-(cyclopropylmethoxy)-3-methoxybenzene
CID 171373950
3-methyl-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62375582
(1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
CID 100964570
[(2R)-7-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methanol
CID 130625960
2-[3-[[2-(cyclopropylmethoxy)-4-methoxybenzoyl]amino]phenyl]acetic acid
CID 120688418
2-(2-ethoxy-4-methoxyphenyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 139828383
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 86621731

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol?
The IUPAC name of [(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol (CID 101121301) is [(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol.
What is the SMILES notation for [(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol?
The canonical SMILES for [(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol is COc1ccc(CS[C@@H]2C/C(=N/OCc3ccccc3)C[C@H]3Oc4c(Br)c(OCC5CC5)cc5c4[C@@]32C[C@@H](CO)NC5)cc1.
What is the InChIKey of [(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol?
The InChIKey is WOAYDXMBHOUEQZ-HEQTVNMJSA-N. The full InChI is InChI=1S/C35H39BrN2O5S/c1-40-28-11-9-24(10-12-28)21-44-31-15-26(38-42-20-22-5-3-2-4-6-22)14-30-35(31)16-27(18-39)37-17-25-13-29(41-19-23-7-8-23)33(36)34(43-30)32(25)35/h2-6,9-13,23,27,30-31,37,39H,7-8,14-21H2,1H3/b38-26+/t27-,30+,31+,35-/m0/s1.
What are the key properties of [(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol?
[(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol has a molecular weight of 679.68 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol is sourced from PubChem (CID 101121301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).